Molecule card · MolClass #44410

24810918

24810918: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24810918Mitochondrial Fusion · compound_name
MolClass ID: 44410
InChIKey: NCLDADPWPBFRGN-LICLKQGHSA-N
Canonical SMILES: COc1cccc(c1)N=CC=C2OC(C)(C)C(C)(C)O2
Standard InChI: InChI=1S/C16H21NO3/c1-15(2)16(3,4)20-14(19-15)9-10-17-12-7-6-8-13(11-12)18-5/h6-11H,1-5H3/b17-10+
Stored Murcko scaffold: N(=CC=C1OCCO1)c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

3022550#17205
22405885#28440
24811081#39217
22405895#39934
22405896#41152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24810918